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Compound Detail

CHEMBL393962

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Cc1nc2c3c(c(C(N)=O)cn2c1C)CC[C@H](c1ccccc1)O3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL393962
Phase Preclinical
Structure Type MOL
InChI Key VVIXOGNPXVRVDF-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
3.12
ALogP
4
HBA
1
HBD
69.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O2
MW 321.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.18

Activity Summary

IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastric gland
CHEMBL613448
 IC50 4.6 4.6 25118.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastric gland IC50 = 25118.86 nM 4.6 Inhibition of acid secretion in rabbit intact gastric glands assessed as [14C]di... 17975907

Literature References

PubMed DOI Target Context # Activities
17975907 10.1021/jm7010063 Gastric gland 1
17975907 10.1021/jm7010063 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine